1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 527744
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C23H29N5/c1-18-14-20(3)21(23(15-18)28-9-5-8-25-28)16-26-10-12-27(13-11-26)17-22-19(2)6-4-7-24-22/h4-9,14-15H,10-13,16-17H2,1-3H3
• InChIKey: HSLUBYZBGQUHJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3084221
• LogD (pH = 7.4): 3.11559
• Log P: 3.9761174
• 摩尔折射率: 116.0696 cm^3
• 极化性: 44.815857 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -1.54
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5